GENERAL INFO

Title: /38 38_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474738
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BN3
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -615.421365751 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5691 -2.3016 -0.5802 4.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3222 -95.4162 -90.7486 -2.6600 -0.5870 -4.8324

JOB |

Energies

Energy Value Units
SCF Done: -615.421365751 Eh
Zero-point correction 0.229401 Eh
Thermal correction to Energy 0.241515 Eh
Thermal correction to Enthalpy 0.242459 Eh
Thermal correction to Gibbs Free Energy 0.189977 Eh
Sum of electronic and zero-point Energies -615.191964 Eh
Sum of electronic and thermal Energies -615.179851 Eh
Sum of electronic and thermal Enthalpies -615.178907 Eh
Sum of electronic and thermal Free Energies -615.231388 Eh

Spin

S^2

S**2 before annihilation = 0.7590

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5691 -2.3016 -0.5802 4.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3222 -95.4162 -90.7486 -2.6600 -0.5870 -4.8324

JOB |

Energies

Energy Value Units
SCF Done: -616.075915570 Eh

Energy Value Units
HF -616.0759156 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6280 -2.3178 -0.5649 4.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3320 -95.6479 -91.1387 -2.9219 -0.5904 -4.9407

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